2-[(1-methylpyrrol-3-yl)sulfonylamino]-4-methylsulfanylbutanoic acid

C10H16N2O4S2 — CID 43294298

IUPAC2-[(1-methylpyrrol-3-yl)sulfonylamino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NS(=O)(=O)c1ccn(C)c1)C(=O)O
InChIInChI=1S/C10H16N2O4S2/c1-12-5-3-8(7-12)18(15,16)11-9(10(13)14)4-6-17-2/h3,5,7,9,11H,4,6H2,1-2H3,(H,13,14)
InChIKeySUYCBCCWIWBDOP-UHFFFAOYSA-N
MW292.38 g/mol
LogP0.51
Rot. Bonds7

About 2-[(1-methylpyrrol-3-yl)sulfonylamino]-4-methylsulfanylbutanoic acid

2-[(1-methylpyrrol-3-yl)sulfonylamino]-4-methylsulfanylbutanoic acid (PubChem CID 43294298) has the molecular formula C10H16N2O4S2 and a molecular weight of 292.38 g/mol. Its IUPAC name is 2-[(1-methylpyrrol-3-yl)sulfonylamino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-[(1-methylpyrrol-3-yl)sulfonylamino]-4-methylsulfanylbutanoic acid
PubChem CID43294298
Molecular FormulaC10H16N2O4S2
Molecular Weight292.38 g/mol
Exact Mass292.06
IUPAC Name2-[(1-methylpyrrol-3-yl)sulfonylamino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NS(=O)(=O)c1ccn(C)c1)C(=O)O
InChIInChI=1S/C10H16N2O4S2/c1-12-5-3-8(7-12)18(15,16)11-9(10(13)14)4-6-17-2/h3,5,7,9,11H,4,6H2,1-2H3,(H,13,14)
InChIKeySUYCBCCWIWBDOP-UHFFFAOYSA-N
XLogP0.51
TPSA88.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 50.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-4-hydroxy-2-[(1-methylpyrrol-3-yl)sulfonylamino]butanoic acid
CID 107824095
(2R)-2-[(3,4-dimethylphenyl)sulfonylamino]-4-methylsulfanylbutanoic acid
CID 28828984
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-4-methylsulfanylbutanoic acid
CID 3153126
(2S)-2-[(4-tert-butylphenyl)sulfonylamino]-4-methylsulfanylbutanoic acid
CID 35767120
(2R)-4-methylsulfanyl-2-[(4-propan-2-ylphenyl)sulfonylamino]butanoic acid
CID 35767047
2-[(3-bromophenyl)sulfonylamino]-4-methylsulfanylbutanoic acid
CID 43084186
(2R)-4-methylsulfanyl-2-(naphthalen-2-ylsulfonylamino)butanoic acid
CID 2055040
2-[(5-carbamoyl-1-methylpyrrol-3-yl)sulfonylamino]-4-methylsulfanylbutanoic acid
CID 43245083
2-[(4-carbamoylphenyl)sulfonylamino]-4-methylsulfanylbutanoic acid
CID 43241523
5-[(1-carboxy-3-methylsulfanylpropyl)sulfamoyl]-2-methoxybenzoic acid
CID 102552943
(2R)-2-[(1,2-dimethylimidazol-4-yl)sulfonylamino]-4-methylsulfanylbutanoic acid
CID 104906609
(2R)-2-[(1,3-dioxoisoindol-5-yl)sulfonylamino]-4-methylsulfanylbutanoic acid
CID 100820384

Frequently Asked Questions

What is the IUPAC name of 2-[(1-methylpyrrol-3-yl)sulfonylamino]-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-[(1-methylpyrrol-3-yl)sulfonylamino]-4-methylsulfanylbutanoic acid (CID 43294298) is 2-[(1-methylpyrrol-3-yl)sulfonylamino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-[(1-methylpyrrol-3-yl)sulfonylamino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-[(1-methylpyrrol-3-yl)sulfonylamino]-4-methylsulfanylbutanoic acid is CSCCC(NS(=O)(=O)c1ccn(C)c1)C(=O)O.
What is the InChIKey of 2-[(1-methylpyrrol-3-yl)sulfonylamino]-4-methylsulfanylbutanoic acid?
The InChIKey is SUYCBCCWIWBDOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O4S2/c1-12-5-3-8(7-12)18(15,16)11-9(10(13)14)4-6-17-2/h3,5,7,9,11H,4,6H2,1-2H3,(H,13,14).
What are the key properties of 2-[(1-methylpyrrol-3-yl)sulfonylamino]-4-methylsulfanylbutanoic acid?
2-[(1-methylpyrrol-3-yl)sulfonylamino]-4-methylsulfanylbutanoic acid has a molecular weight of 292.38 g/mol, XLogP of 0.51, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-methylpyrrol-3-yl)sulfonylamino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 43294298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).